MMsINC Database Search


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MMsINC code: MMs01038550

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1c2c(N(CC1C(OC)=O)C(=O)COc1ccc(cc1)CC)cccc2

InChI:

InChI=1/C20H21NO5/c1-3-14-8-10-15(11-9-14)25-13-19(22)21-12-18(20(23)24-2)26-17-7-5-4-6-16(17)21/h4-11,18H,3,12-13H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.868 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.92223	SlogP: 2.59497	Reactive groups: 0

Topological Properties
Globularity: 0.0194839	Sterimol/B1: 2.1887	Sterimol/B2: 3.78676	Sterimol/B3: 6.45512
Sterimol/B4: 6.51694	Sterimol/L: 18.0251

Surface and Volume Properties
Accessible surface: 636.893	Positive charged surface: 419.549	Negative charged surface: 217.344	Volume: 338.5
Hydrophobic surface: 532.153	Hydrophilic surface: 104.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.